GENERAL INFO

Title: 000078722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -548.035902429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5803 -2.5521 -0.8473 2.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1173 -61.7665 -66.0931 4.1731 -0.9601 2.7189

JOB |

Energies

Energy Value Units
SCF Done: -548.035902518 Eh
Zero-point correction 0.154749 Eh
Thermal correction to Energy 0.165862 Eh
Thermal correction to Enthalpy 0.166806 Eh
Thermal correction to Gibbs Free Energy 0.118065 Eh
Sum of electronic and zero-point Energies -547.881154 Eh
Sum of electronic and thermal Energies -547.870040 Eh
Sum of electronic and thermal Enthalpies -547.869096 Eh
Sum of electronic and thermal Free Energies -547.917837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5174 2.6054 0.7156 2.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8642 -62.1464 -66.4112 -3.8926 0.6841 2.5247

Report data Creative Commons License
This HTML file Creative Commons License